2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide

C37H70F2N8O2 — CID 138645680

IUPAC2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide
SMILESCCCCCCN1CC(F)C(N2CCC(C(=O)N3CCNC(C)(C)C3)CC2)C(NC(=O)C(/C(C)=N/CC(F)CCC(C)CCC)C(N)N)C1
InChIInChI=1S/C37H70F2N8O2/c1-7-9-10-11-18-45-23-30(39)33(46-19-15-28(16-20-46)36(49)47-21-17-43-37(5,6)25-47)31(24-45)44-35(48)32(34(40)41)27(4)42-22-29(38)14-13-26(3)12-8-2/h26,28-34,43H,7-25,40-41H2,1-6H3,(H,44,48)/b42-27+
InChIKeyUQJMURUGXDZGDK-UUFNBZTESA-N
MW697.02 g/mol
LogP3.87
Rot. Bonds18

About 2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide

2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide (PubChem CID 138645680) has the molecular formula C37H70F2N8O2 and a molecular weight of 697.02 g/mol. Its IUPAC name is 2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide.

Molecular Properties

Compound Name2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide
PubChem CID138645680
Molecular FormulaC37H70F2N8O2
Molecular Weight697.02 g/mol
Exact Mass696.56
IUPAC Name2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide
SMILESCCCCCCN1CC(F)C(N2CCC(C(=O)N3CCNC(C)(C)C3)CC2)C(NC(=O)C(/C(C)=N/CC(F)CCC(C)CCC)C(N)N)C1
InChIInChI=1S/C37H70F2N8O2/c1-7-9-10-11-18-45-23-30(39)33(46-19-15-28(16-20-46)36(49)47-21-17-43-37(5,6)25-47)31(24-45)44-35(48)32(34(40)41)27(4)42-22-29(38)14-13-26(3)12-8-2/h26,28-34,43H,7-25,40-41H2,1-6H3,(H,44,48)/b42-27+
InChIKeyUQJMURUGXDZGDK-UUFNBZTESA-N
XLogP3.87
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.02
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide?
The IUPAC name of 2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide (CID 138645680) is 2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide.
What is the SMILES notation for 2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide?
The canonical SMILES for 2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide is CCCCCCN1CC(F)C(N2CCC(C(=O)N3CCNC(C)(C)C3)CC2)C(NC(=O)C(/C(C)=N/CC(F)CCC(C)CCC)C(N)N)C1.
What is the InChIKey of 2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide?
The InChIKey is UQJMURUGXDZGDK-UUFNBZTESA-N. The full InChI is InChI=1S/C37H70F2N8O2/c1-7-9-10-11-18-45-23-30(39)33(46-19-15-28(16-20-46)36(49)47-21-17-43-37(5,6)25-47)31(24-45)44-35(48)32(34(40)41)27(4)42-22-29(38)14-13-26(3)12-8-2/h26,28-34,43H,7-25,40-41H2,1-6H3,(H,44,48)/b42-27+.
What are the key properties of 2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide?
2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide has a molecular weight of 697.02 g/mol, XLogP of 3.87, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide is sourced from PubChem (CID 138645680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).